Molecule

ID:85593

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈ClNO₅
Molecular Mass
305.67002
Exact Mass
305.00910004
Charge
0
InChI
InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
InChIKey
RITAQDHCJBLSSL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(=O)c1ccccc1C(=O)O)Cl)[O-]
Calculated Properties
JChem
Acid pKa
3.4292197
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5746036
LogD (pH = 7.4)
0.23886801
Log P
3.6342106
Molar Refractivity
75.015
Polarizability
28.19216
Polar Surface Area
97.51
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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